Director Center for Institutional Research Computing
Deputy Director, IDREAM Energy Frontier Research Center
Laboratory Fellow, Pacific Northwest National Laboratory
Fellow, American Chemical Society
Modeling and Simulation of Complex, Multicomponent Condensed Phase Systems
Our aim is to understand the impact of hierarchical organization and multiscale dynamic features upon chemical processes. As part of the DOE Energy Frontier Research Center on Interfacial Dynamics in Radioactive Environments and Materials (IDREAM) we use classical and ab-initio molecular dynamics simulations to examine highly concentrated electrolytes and their physicochemical characteristics from the molecular scale to solution rheology. Ultimately, this work helps to understand chemically extreme solution phase phenomena and provides the basic science needed to solve a variety of important industrial problems. This includes supporting the development of new treatment strategies for the remediation of nuclear waste stored at the Hanford site in Hanford Washington. See the recent Department of Energy highlight on the IDREAM EFRC: https://science.energy.gov/news/featured-articles/2019/03-08-19-2/
We collaborate with scientists at Argonne, Los Alamos, Oak Ridge and Pacific Northwest National Laboratories to ensure strong integration of simulations and experimental observation. This includes the simulation of experimental data from national user facilities, like the Neutron Spallation Source at Oak Ridge National Laboratory. We strive to impart chemical realism to our simulations such that new chemical theories can be developed for the prediction of chemical processes in complex solutions and their interfaces.
Topological Data Analysis in Chemistry (TDA)